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. 2009 Mar 10;106(13):4963–4968. doi: 10.1073/pnas.0901093106

Fig. 1.

Fig. 1.

Accuracy of various QM methods for calculating the potential energy surface for the H + CH4 → H2 + CH3 reaction coordinate [defined as R(CH) − R(HH)]. The CCSD(T) calculations using the 6-311++G(3df,2pd) basis set, are expected to be the most accurate. B3LYP calculations were performed self-consistently by using the 6-311+G(3df,2p) basis set. All other results (HF, HF_PT2, XYG3, BLYP, and SVWN) used the density and orbitals from the B3LYP calculation. The XYG3 results superimpose nearly exactly on the CCSD(T) curve.